#------------------------------------------------------------------------------
#$Date: 2023-09-05 22:32:39 +0300 (Tue, 05 Sep 2023) $
#$Revision: 286082 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/68/7246893.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7246893
loop_
_publ_author_name
'Guo, Runzhong'
'Liu, Yuchen'
'Wang, Zhibin'
'Wang, Haiying'
'Liu, Huiyan'
_publ_section_title
;
 Anion-dependent dynamic structure and tunable luminescence of Zn-MOFs
 with carboxyphenyl-terpyridine ligands
;
_journal_issue                   29
_journal_name_full               CrystEngComm
_journal_page_first              4157
_journal_page_last               4166
_journal_paper_doi               10.1039/D3CE00405H
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety
'C22 H18 N3 O4 Zn, C44 H33 Cl1.5 N6 O6.5 Zn2, N O2.705, 3(C4 H9 N O), 0.5(H2 O)'
_chemical_formula_sum            'C78 H79 Cl1.5 N13 O16.7 Zn3'
_chemical_formula_weight         1715.10
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2023-06-19
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2023-06-19 deposited with the CCDC.	2023-06-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 113.952(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.8121(19)
_cell_length_b                   21.163(3)
_cell_length_c                   15.335(2)
_cell_measurement_reflns_used    6730
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.93
_cell_measurement_theta_min      2.41
_cell_volume                     3799.9(9)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_av_unetI/netI     0.0366
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.944
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            22937
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.944
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.150
_diffrn_reflns_theta_min         2.594
_exptl_absorpt_coefficient_mu    1.071
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_description       block
_exptl_crystal_F_000             1774
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.574
_refine_diff_density_min         -0.689
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     675
_refine_ls_number_reflns         9024
_refine_ls_number_restraints     200
_refine_ls_restrained_S_all      1.237
_refine_ls_R_factor_all          0.0808
_refine_ls_R_factor_gt           0.0585
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0868P)²+4.6081P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1562
_refine_ls_wR_factor_ref         0.1703
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6546
_reflns_number_total             9024
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ce00405h2.cif
_cod_data_source_block           compound2
_cod_depositor_comments
'Adding full bibliography for 7246892--7246895.cif.'
_cod_original_formula_sum        'C78 H79 Cl1.50 N13 O16.70 Zn3'
_cod_database_code               7246893
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.847
_shelx_estimated_absorpt_t_min   0.814
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 N47-C50
 1.229 with sigma of 0.001
 O10-N10 = O11-N10
 2.1 with sigma of 0.02
 Zn2-Cl1 \\sim Zn2A-Cl1
 with sigma of 0.02
 Zn2-O1 \\sim Zn2A-O1
 with sigma of 0.02
 N47-C51 \\sim N47-C52 \\sim O53-C50
 with sigma of 0.001
 N47-O53 \\sim O53-C9
 with sigma of 0.02
 C9-C50 \\sim C9A-C50A
 with sigma of 0.02
 C51-N47 \\sim C51A-N47A
 with sigma of 0.02
 C52-N47 \\sim C52A-N47A
 with sigma of 0.02
 C50-O53 \\sim C50A-O53A
 with sigma of 0.02
 C9-N47 \\sim C9A-N47A
 with sigma of 0.04
 C9-O53 \\sim C9A-O53A
 with sigma of 0.04
 C50-C50A \\sim C51-C52
 with sigma of 0.04
3. Restrained planarity
 C9, C51, C52, N47, C50, O53
 with sigma of 0.001
4. Uiso/Uaniso restraints and constraints
Cl1 \\sim O3: within 2A with sigma of 0.005 and sigma for terminal atoms of
0.008 within 2A
C51A \\sim C52: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
C51 \\sim C9A: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
Uanis(Zn2) \\sim Ueq, Uanis(Zn2A) \\sim Ueq, Uanis(O3A) \\sim Ueq, Uanis(O4A)
\\sim Ueq, Uanis(C1A) \\sim Ueq: with sigma of 0.005 and sigma for terminal
atoms of 0.01
Uanis(C9A) \\sim Ueq, Uanis(C51) \\sim Ueq, Uanis(C51A) \\sim Ueq, Uanis(C52A)
\\sim Ueq, Uanis(C50) \\sim Ueq, Uanis(C37) \\sim Ueq: with sigma of 0.005 and
sigma for terminal atoms of 0.01
Uanis(Zn2) = Uanis(Zn2A)
5. Rigid body (RIGU) restrains
 C46, O8, C45, N7, C49, C48
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C50, C9, N47, O53, C51, C52
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C50A, C9A, N47A, O53A, C51A, C52A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Fixed Sof: Zn2(0.25) Cl1(0.75) C41(0.5) H41(0.5) C42(0.5) H42(0.5) C43(0.5)
 H43(0.5) C44(0.5) H44(0.5) C9(0.25) H9A(0.25) H9B(0.25) H9C(0.25) C51(0.25)
 H51A(0.25) H51B(0.25) H51C(0.25) C52(0.25) H52A(0.25) H52B(0.25) H52C(0.25)
 N47(0.25) C50(0.25) O53(0.25) C50A(0.25) C9A(0.25) H9AA(0.25) H9AB(0.25)
 H9AC(0.25) N47A(0.25) O53A(0.25) C51A(0.25) H51D(0.25) H51E(0.25) H51F(0.25)
 C52A(0.25) H52D(0.25) H52E(0.25) H52F(0.25) O9(0.25) H9D(0.25) H9E(0.25)
 Zn2A(0.75) O3(0.25) H3A(0.25) H3B(0.25)
7.a Riding coordinates:
 C51(H51A,H51B,H51C), C9A(H9AA,H9AB,H9AC), O9(H9D,H9E), O3(H3A,H3B)
7.b Rotating group:
 O1(H1A,H1B), O2(H2A,H2B)
7.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C47(H47), C12(H12), C14(H14), C15(H15),
 C16(H16), C17(H17), C19(H19), C20(H20), C21(H21), C22(H22), C25(H25), C26(H26),
  C28(H28), C29(H29), C31(H31), C34(H34), C36(H36), C37(H37), C38(H38),
 C39(H39), C41(H41), C42(H42), C43(H43), C44(H44)
7.d Idealised Me refined as rotating group:
 C45(H45A,H45B,H45C), C49(H49A,H49B,H49C), C48(H48A,H48B,H48C), C9(H9A,H9B,
 H9C), C52(H52A,H52B,H52C), C51A(H51D,H51E,H51F), C52A(H52D,H52E,H52F)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn -0.51550(4) 0.750000 -0.62631(3) 0.03938(17) Uani 1 2 d S T P . .
Zn2 Zn 0.2970(4) 0.58012(17) 0.5538(3) 0.0355(2) Uani 0.25 1 d D U P A 2
Cl1 Cl 0.3035(2) 0.44719(9) 0.5715(2) 0.0560(5) Uani 0.75 1 d . U P A 3
N1 N -0.0992(2) 0.58578(14) -0.24203(18) 0.0335(6) Uani 1 1 d . . . . .
N2 N -0.5222(2) 0.57111(16) -0.36261(19) 0.0423(7) Uani 1 1 d . . . . .
N3 N 0.2100(2) 0.57917(14) -0.36250(19) 0.0374(6) Uani 1 1 d . . . . .
N4 N -0.1139(3) 0.750000 0.1684(2) 0.0320(8) Uani 1 2 d S T P . .
N5 N 0.3103(3) 0.750000 0.2879(3) 0.0408(10) Uani 1 2 d S T P . .
N6 N -0.4213(3) 0.750000 0.2909(3) 0.0385(9) Uani 1 2 d S T P . .
O1 O 0.3065(2) 0.67069(16) 0.5573(2) 0.0636(8) Uani 1 1 d D . . . .
H1A H 0.238643 0.684567 0.529116 0.095 Uiso 1 1 d R U . A .
H1B H 0.340898 0.684327 0.523955 0.095 Uiso 1 1 d R U . . .
O2 O -0.5179(2) 0.64849(14) -0.63311(19) 0.0523(7) Uani 1 1 d . . . . .
H2A H -0.560267 0.634080 -0.607019 0.079 Uiso 1 1 d R U . . .
H2B H -0.451681 0.634421 -0.598718 0.079 Uiso 1 1 d R U . . .
O5 O -0.3760(3) 0.750000 -0.4926(2) 0.0529(10) Uani 1 2 d S T P . .
O6 O -0.5433(3) 0.750000 -0.4867(2) 0.0414(8) Uani 1 2 d S T P . .
C2 C 0.1666(3) 0.57962(17) 0.2649(2) 0.0386(8) Uani 1 1 d . . . . .
C3 C 0.0491(3) 0.5812(2) 0.2189(2) 0.0467(9) Uani 1 1 d . . . . .
H3 H 0.005233 0.579775 0.254553 0.056 Uiso 1 1 calc R U . . .
C4 C -0.0047(3) 0.58477(19) 0.1200(2) 0.0428(8) Uani 1 1 d . . . . .
H4 H -0.083964 0.586129 0.090428 0.051 Uiso 1 1 calc R U . . .
C5 C 0.0582(3) 0.58636(16) 0.0649(2) 0.0328(7) Uani 1 1 d . . . . .
C6 C 0.1765(3) 0.5840(2) 0.1125(3) 0.0586(12) Uani 1 1 d . . . . .
H6 H 0.220973 0.584730 0.077319 0.070 Uiso 1 1 calc R U . . .
C7 C 0.2298(3) 0.5807(2) 0.2114(3) 0.0558(11) Uani 1 1 d . . . . .
H7 H 0.309043 0.579148 0.241417 0.067 Uiso 1 1 calc R U . . .
C8 C 0.0028(3) 0.58847(16) -0.0414(2) 0.0322(7) Uani 1 1 d . . . . .
C47 C -0.1150(3) 0.58483(17) -0.0916(2) 0.0354(7) Uani 1 1 d . . . . .
H47 H -0.162032 0.582870 -0.058690 0.043 Uiso 1 1 calc R U . . .
C10 C -0.1628(3) 0.58411(16) -0.1909(2) 0.0327(7) Uani 1 1 d . . . . .
C11 C 0.0142(2) 0.59045(16) -0.1939(2) 0.0334(7) Uani 1 1 d . . . . .
C12 C 0.0674(3) 0.59254(18) -0.0952(2) 0.0374(7) Uani 1 1 d . . . . .
H12 H 0.146363 0.596663 -0.065063 0.045 Uiso 1 1 calc R U . . .
C13 C -0.2876(2) 0.57961(16) -0.2488(2) 0.0334(7) Uani 1 1 d . . . . .
C14 C -0.3665(3) 0.5749(2) -0.2092(2) 0.0572(12) Uani 1 1 d . . . . .
H14 H -0.342940 0.574859 -0.143320 0.069 Uiso 1 1 calc R U . . .
C15 C -0.4806(3) 0.5704(3) -0.2684(3) 0.0649(14) Uani 1 1 d . . . . .
H15 H -0.532124 0.566471 -0.240032 0.078 Uiso 1 1 calc R U . . .
C16 C -0.4458(3) 0.5746(2) -0.4004(2) 0.0534(11) Uani 1 1 d . . . . .
H16 H -0.471790 0.574012 -0.466495 0.064 Uiso 1 1 calc R U . . .
C17 C -0.3303(3) 0.5789(2) -0.3470(2) 0.0510(10) Uani 1 1 d . . . . .
H17 H -0.280551 0.581443 -0.377291 0.061 Uiso 1 1 calc R U . . .
C18 C 0.0812(3) 0.58842(17) -0.2535(2) 0.0350(7) Uani 1 1 d . . . . .
C19 C 0.0440(3) 0.55280(18) -0.3357(2) 0.0393(8) Uani 1 1 d . . . . .
H19 H -0.025983 0.532070 -0.356843 0.047 Uiso 1 1 calc R U . . .
C20 C 0.1115(3) 0.54812(19) -0.3864(2) 0.0418(8) Uani 1 1 d . . . . .
H20 H 0.087065 0.522070 -0.439835 0.050 Uiso 1 1 calc R U . . .
C21 C 0.2431(3) 0.61597(18) -0.2851(3) 0.0422(8) Uani 1 1 d . . . . .
H21 H 0.309449 0.639673 -0.269181 0.051 Uiso 1 1 calc R U . . .
C22 C 0.1838(3) 0.62065(19) -0.2273(2) 0.0431(8) Uani 1 1 d . . . . .
H22 H 0.212193 0.644927 -0.171976 0.052 Uiso 1 1 calc R U . . .
C23 C -0.4353(4) 0.750000 -0.4449(3) 0.0375(10) Uani 1 2 d S T P . .
C24 C -0.3787(4) 0.750000 -0.3385(3) 0.0350(10) Uani 1 2 d S T P . .
C25 C -0.2615(4) 0.750000 -0.2914(3) 0.0524(15) Uani 1 2 d S T P . .
H25 H -0.217218 0.750000 -0.326707 0.063 Uiso 1 2 calc R U P . .
C26 C -0.2082(4) 0.750000 -0.1933(3) 0.0498(14) Uani 1 2 d S T P . .
H26 H -0.128826 0.750000 -0.163641 0.060 Uiso 1 2 calc R U P . .
C27 C -0.2712(3) 0.750000 -0.1380(3) 0.0310(9) Uani 1 2 d S T P . .
C28 C -0.3891(4) 0.750000 -0.1857(3) 0.0591(18) Uani 1 2 d S T P . .
H28 H -0.433600 0.750000 -0.150597 0.071 Uiso 1 2 calc R U P . .
C29 C -0.4423(4) 0.750000 -0.2844(3) 0.0556(16) Uani 1 2 d S T P . .
H29 H -0.521618 0.750000 -0.314483 0.067 Uiso 1 2 calc R U P . .
C30 C -0.2158(3) 0.750000 -0.0323(3) 0.0298(9) Uani 1 2 d S T P . .
C31 C -0.0976(4) 0.750000 0.0183(3) 0.0332(10) Uani 1 2 d S T P . .
H31 H -0.050308 0.750000 -0.014372 0.040 Uiso 1 2 calc R U P . .
C32 C -0.0498(3) 0.750000 0.1180(3) 0.0285(9) Uani 1 2 d S T P . .
C33 C -0.2278(3) 0.750000 0.1205(3) 0.0308(9) Uani 1 2 d S T P B .
C34 C -0.2807(4) 0.750000 0.0217(3) 0.0355(10) Uani 1 2 d S T P . .
H34 H -0.359980 0.750000 -0.008642 0.043 Uiso 1 2 calc R U P . .
C35 C 0.0747(3) 0.750000 0.1746(3) 0.0291(9) Uani 1 2 d S T P . .
C36 C 0.1530(4) 0.750000 0.1353(3) 0.075(2) Uani 1 2 d S T P . .
H36 H 0.128957 0.750000 0.069388 0.090 Uiso 1 2 calc R U P . .
C37 C 0.2684(5) 0.750000 0.1938(4) 0.0720(18) Uani 1 2 d S TU P . .
H37 H 0.319692 0.750000 0.164959 0.086 Uiso 1 2 calc R U P . .
C38 C 0.2343(4) 0.750000 0.3257(3) 0.0490(14) Uani 1 2 d S T P . .
H38 H 0.260731 0.750000 0.391903 0.059 Uiso 1 2 calc R U P . .
C39 C 0.1192(4) 0.750000 0.2732(3) 0.0537(16) Uani 1 2 d S T P . .
H39 H 0.070043 0.750000 0.304158 0.064 Uiso 1 2 calc R U P . .
C40 C -0.2952(3) 0.750000 0.1799(3) 0.0324(10) Uani 1 2 d S T P . .
C41 C -0.4039(5) 0.7259(3) 0.1453(4) 0.0396(17) Uani 0.5 1 d . . P B -1
H41 H -0.437582 0.709836 0.083565 0.047 Uiso 0.5 1 calc R U P B -1
C42 C -0.4631(5) 0.7258(3) 0.2042(5) 0.0418(17) Uani 0.5 1 d . . P B -1
H42 H -0.535561 0.707788 0.181255 0.050 Uiso 0.5 1 calc R U P B -1
C43 C -0.3173(6) 0.7763(4) 0.3221(4) 0.0432(18) Uani 0.5 1 d . . P B -1
H43 H -0.288249 0.795566 0.381777 0.052 Uiso 0.5 1 calc R U P B -1
C44 C -0.2511(5) 0.7762(3) 0.2700(4) 0.0398(16) Uani 0.5 1 d . . P B -1
H44 H -0.178091 0.793516 0.295178 0.048 Uiso 0.5 1 calc R U P B -1
N10 N 0.3059(6) 0.750000 -0.0366(4) 0.086(2) Uani 1 2 d DS T P . .
O10 O 0.2952(4) 0.69749(19) -0.0039(3) 0.090(2) Uani 0.896(13) 1 d D . . . .
O11 O 0.3634(8) 0.750000 -0.0959(5) 0.119(4) Uani 0.91(2) 2 d DS T . . .
O8 O -0.3070(3) 0.5732(2) 0.0204(3) 0.1016(15) Uani 1 1 d . . . . .
C45 C -0.2701(5) 0.5593(3) 0.1897(4) 0.0865(17) Uani 1 1 d . . . . .
H45A H -0.198497 0.541655 0.195651 0.130 Uiso 1 1 calc R U . . .
H45B H -0.307981 0.530214 0.215203 0.130 Uiso 1 1 calc R U . . .
H45C H -0.256753 0.598389 0.224285 0.130 Uiso 1 1 calc R U . . .
N7 N -0.4453(6) 0.5798(3) 0.0680(5) 0.122(2) Uani 1 1 d . . . . .
C49 C -0.5233(6) 0.5954(4) -0.0420(4) 0.124(3) Uani 1 1 d . . . . .
H49A H -0.563696 0.558034 -0.073233 0.185 Uiso 1 1 calc R U . . .
H49B H -0.475676 0.609577 -0.072950 0.185 Uiso 1 1 calc R U . . .
H49C H -0.577070 0.627953 -0.045583 0.185 Uiso 1 1 calc R U . . .
C48 C -0.5013(6) 0.5803(5) 0.1353(6) 0.140(3) Uani 1 1 d . . . . .
H48A H -0.547570 0.617490 0.125010 0.209 Uiso 1 1 calc R U . . .
H48B H -0.444123 0.580176 0.199596 0.209 Uiso 1 1 calc R U . . .
H48C H -0.548489 0.543417 0.125117 0.209 Uiso 1 1 calc R U . . .
C46 C -0.3476(6) 0.5719(3) 0.0810(5) 0.0961(18) Uani 1 1 d . . . . .
C9 C 0.1181(7) 0.7386(3) -0.5043(6) 0.053(10) Uani 0.25 1 d D . P C -1
H9A H 0.098765 0.782010 -0.521625 0.080 Uiso 0.25 1 calc R U P C -1
H9B H 0.144275 0.719471 -0.548547 0.080 Uiso 0.25 1 calc R U P C -1
H9C H 0.177504 0.736536 -0.441087 0.080 Uiso 0.25 1 calc R U P C -1
C51 C 0.0206(10) 0.7677(3) -0.3740(6) 0.098(5) Uani 0.25 1 d D U P C -1
H51A H 0.016525 0.808779 -0.401867 0.147 Uiso 0.25 1 d R U P C -1
H51B H 0.097995 0.759089 -0.330897 0.147 Uiso 0.25 1 d R U P C -1
H51C H -0.027595 0.766749 -0.339697 0.147 Uiso 0.25 1 d R U P C -1
C52 C -0.1247(7) 0.6819(3) -0.4575(6) 0.069(3) Uani 0.25 1 d D U P C -1
H52A H -0.102125 0.649241 -0.410042 0.104 Uiso 0.25 1 calc R U P C -1
H52B H -0.160645 0.663327 -0.519759 0.104 Uiso 0.25 1 calc R U P C -1
H52C H -0.177509 0.709898 -0.447030 0.104 Uiso 0.25 1 calc R U P C -1
N47 N -0.0214(5) 0.7185(2) -0.4508(4) 0.057(3) Uani 0.25 1 d D . P C -1
C50 C 0.0229(6) 0.7068(3) -0.5067(4) 0.053(3) Uani 0.25 1 d D U P C -1
O53 O -0.0197(8) 0.6574(3) -0.5832(6) 0.084(8) Uani 0.25 1 d D . P C -1
C50A C 0.0415(16) 0.7312(9) -0.4651(14) 0.077(6) Uani 0.25 1 d D . P D -2
C9A C 0.042(2) 0.7677(11) -0.3867(16) 0.098(5) Uani 0.25 1 d D U P D -2
H9AA H 0.109625 0.793401 -0.365828 0.146 Uiso 0.25 1 d R U P D -2
H9AB H 0.043095 0.742361 -0.334468 0.146 Uiso 0.25 1 d R U P D -2
H9AC H -0.024205 0.794431 -0.408728 0.146 Uiso 0.25 1 d R U P D -2
N47A N -0.0435(11) 0.6904(7) -0.5067(11) 0.059(4) Uani 0.25 1 d D . P D -2
O53A O 0.1184(9) 0.7660(8) -0.4968(11) 0.060(5) Uani 0.25 1 d D . P D -2
C51A C -0.1402(16) 0.6896(10) -0.4760(18) 0.070(3) Uani 0.25 1 d D U P D -2
H51D H -0.112248 0.677897 -0.409938 0.105 Uiso 0.25 1 calc R U P D -2
H51E H -0.196539 0.659524 -0.513799 0.105 Uiso 0.25 1 calc R U P D -2
H51F H -0.174081 0.730854 -0.484582 0.105 Uiso 0.25 1 calc R U P D -2
C52A C -0.051(3) 0.6529(11) -0.5924(17) 0.053(6) Uani 0.25 1 d D U P D -2
H52D H -0.078836 0.679595 -0.647774 0.080 Uiso 0.25 1 calc R U P D -2
H52E H -0.103205 0.618223 -0.601900 0.080 Uiso 0.25 1 calc R U P D -2
H52F H 0.022768 0.636919 -0.582269 0.080 Uiso 0.25 1 calc R U P D -2
O9 O -0.0647(17) 0.6301(9) -0.5855(15) 0.078(6) Uani 0.25 1 d . . P E -3
H9D H -0.047880 0.591706 -0.569688 0.117 Uiso 0.25 1 d R U P E -3
H9E H -0.094760 0.633126 -0.646028 0.117 Uiso 0.25 1 d R U P E -3
Zn2A Zn 0.30552(10) 0.56025(4) 0.55328(9) 0.0355(2) Uani 0.75 1 d D U P A 3
O3A O 0.1659(3) 0.56595(15) 0.41947(19) 0.0621(8) Uani 1 1 d . U . . .
O4A O 0.3307(2) 0.57983(15) 0.41277(19) 0.0592(8) Uani 1 1 d . U . . .
C1A C 0.2247(3) 0.57490(19) 0.3717(3) 0.0484(9) Uani 1 1 d . U . . .
O3 O 0.308(2) 0.4687(9) 0.5632(17) 0.070(4) Uani 0.25 1 d . U P A 2
H3A H 0.366904 0.445577 0.586697 0.105 Uiso 0.25 1 d R U P A 2
H3B H 0.252384 0.442687 0.543537 0.105 Uiso 0.25 1 d R U P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N5 Zn1 O2 88.78(7) 1_454 4_575 ?
N5 Zn1 O2 88.78(7) 1_454 . ?
N5 Zn1 O5 152.32(14) 1_454 . ?
N5 Zn1 O6 93.25(13) 1_454 . ?
N6 Zn1 N5 110.73(15) 1_554 1_454 ?
N6 Zn1 O2 88.33(7) 1_554 . ?
N6 Zn1 O2 88.33(7) 1_554 4_575 ?
N6 Zn1 O5 96.96(14) 1_554 . ?
N6 Zn1 O6 156.03(13) 1_554 . ?
O2 Zn1 O2 174.88(14) 4_575 . ?
O2 Zn1 O6 92.32(7) 4_575 . ?
O2 Zn1 O6 92.32(7) . . ?
O5 Zn1 O2 92.13(7) . 4_575 ?
O5 Zn1 O2 92.13(7) . . ?
O5 Zn1 O6 59.07(11) . . ?
N2 Zn2 O4A 89.58(18) 1_656 . ?
N2 Zn2 O3 81.6(6) 1_656 . ?
N3 Zn2 N2 111.1(2) 1_556 1_656 ?
N3 Zn2 O3A 101.3(2) 1_556 . ?
N3 Zn2 O4A 159.1(2) 1_556 . ?
N3 Zn2 O3 89.1(6) 1_556 . ?
O1 Zn2 N2 91.8(2) . 1_656 ?
O1 Zn2 N3 92.1(2) . 1_556 ?
O1 Zn2 O3A 100.8(2) . . ?
O1 Zn2 O4A 89.7(2) . . ?
O1 Zn2 O3 173.3(7) . . ?
O3A Zn2 N2 144.7(2) . 1_656 ?
O3A Zn2 O4A 57.99(15) . . ?
O3A Zn2 O3 85.4(6) . . ?
O3 Zn2 O4A 91.5(6) . . ?
C11 N1 C10 117.4(3) . . ?
C15 N2 Zn2 120.7(3) . 1_454 ?
C15 N2 C16 115.8(3) . . ?
C15 N2 Zn2A 122.4(2) . 1_454 ?
C16 N2 Zn2 122.8(3) . 1_454 ?
C16 N2 Zn2A 121.6(2) . 1_454 ?
Zn2 N3 Zn2A 11.44(11) 1_554 1_554 ?
C20 N3 Zn2 122.4(3) . 1_554 ?
C20 N3 C21 117.0(3) . . ?
C20 N3 Zn2A 116.7(2) . 1_554 ?
C21 N3 Zn2 120.1(2) . 1_554 ?
C21 N3 Zn2A 126.2(2) . 1_554 ?
C32 N4 C33 118.0(3) . . ?
C37 N5 Zn1 123.2(4) . 1_656 ?
C37 N5 C38 115.7(4) . . ?
C38 N5 Zn1 121.0(3) . 1_656 ?
C42 N6 Zn1 121.1(3) . 1_556 ?
C42 N6 C43 117.4(5) . . ?
C43 N6 Zn1 121.5(3) . 1_556 ?
Zn2 O1 H1A 106.9 . . ?
Zn2 O1 H1B 111.4 . . ?
H1A O1 H1B 104.5 . . ?
Zn2A O1 H1A 109.8 . . ?
Zn2A O1 H1B 108.8 . . ?
Zn1 O2 H2A 109.5 . . ?
Zn1 O2 H2B 109.2 . . ?
H2A O2 H2B 104.4 . . ?
C23 O5 Zn1 95.3(3) . . ?
C23 O6 Zn1 85.5(3) . . ?
C3 C2 C1A 120.9(3) . . ?
C7 C2 C3 118.8(3) . . ?
C7 C2 C1A 120.2(3) . . ?
C2 C3 H3 119.6 . . ?
C2 C3 C4 120.9(3) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 H4 119.5 . . ?
C5 C4 C3 120.9(3) . . ?
C5 C4 H4 119.5 . . ?
C4 C5 C6 117.3(3) . . ?
C4 C5 C8 122.1(3) . . ?
C6 C5 C8 120.6(3) . . ?
C5 C6 H6 119.2 . . ?
C7 C6 C5 121.5(3) . . ?
C7 C6 H6 119.2 . . ?
C2 C7 C6 120.5(3) . . ?
C2 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
C47 C8 C5 122.1(3) . . ?
C12 C8 C5 121.2(3) . . ?
C12 C8 C47 116.7(3) . . ?
C8 C47 H47 119.9 . . ?
C8 C47 C10 120.1(3) . . ?
C10 C47 H47 119.9 . . ?
N1 C10 C47 122.5(3) . . ?
N1 C10 C13 114.5(3) . . ?
C47 C10 C13 122.9(3) . . ?
N1 C11 C12 123.2(3) . . ?
N1 C11 C18 115.2(3) . . ?
C12 C11 C18 121.4(3) . . ?
C8 C12 H12 120.0 . . ?
C11 C12 C8 120.0(3) . . ?
C11 C12 H12 120.0 . . ?
C14 C13 C10 123.1(3) . . ?
C14 C13 C17 116.4(3) . . ?
C17 C13 C10 120.5(3) . . ?
C13 C14 H14 120.4 . . ?
C15 C14 C13 119.2(3) . . ?
C15 C14 H14 120.4 . . ?
N2 C15 C14 124.7(3) . . ?
N2 C15 H15 117.6 . . ?
C14 C15 H15 117.6 . . ?
N2 C16 H16 118.3 . . ?
N2 C16 C17 123.5(3) . . ?
C17 C16 H16 118.3 . . ?
C13 C17 H17 119.8 . . ?
C16 C17 C13 120.4(3) . . ?
C16 C17 H17 119.8 . . ?
C19 C18 C11 120.4(3) . . ?
C19 C18 C22 118.0(3) . . ?
C22 C18 C11 121.5(3) . . ?
C18 C19 H19 120.3 . . ?
C18 C19 C20 119.4(3) . . ?
C20 C19 H19 120.3 . . ?
N3 C20 C19 123.2(3) . . ?
N3 C20 H20 118.4 . . ?
C19 C20 H20 118.4 . . ?
N3 C21 H21 118.3 . . ?
N3 C21 C22 123.4(3) . . ?
C22 C21 H21 118.3 . . ?
C18 C22 H22 120.6 . . ?
C21 C22 C18 118.7(3) . . ?
C21 C22 H22 120.6 . . ?
O5 C23 Zn1 55.4(2) . . ?
O5 C23 O6 120.2(4) . . ?
O5 C23 C24 119.9(4) . . ?
O6 C23 Zn1 64.8(2) . . ?
O6 C23 C24 119.9(4) . . ?
C24 C23 Zn1 175.3(3) . . ?
C25 C24 C23 121.1(4) . . ?
C25 C24 C29 118.0(4) . . ?
C29 C24 C23 120.9(4) . . ?
C24 C25 H25 119.2 . . ?
C26 C25 C24 121.7(4) . . ?
C26 C25 H25 119.2 . . ?
C25 C26 H26 119.6 . . ?
C25 C26 C27 120.9(4) . . ?
C27 C26 H26 119.6 . . ?
C26 C27 C30 121.9(4) . . ?
C28 C27 C26 117.2(4) . . ?
C28 C27 C30 120.8(4) . . ?
C27 C28 H28 119.2 . . ?
C29 C28 C27 121.6(4) . . ?
C29 C28 H28 119.2 . . ?
C24 C29 C28 120.6(4) . . ?
C24 C29 H29 119.7 . . ?
C28 C29 H29 119.7 . . ?
C31 C30 C27 122.6(4) . . ?
C34 C30 C27 121.0(4) . . ?
C34 C30 C31 116.5(4) . . ?
C30 C31 H31 119.9 . . ?
C30 C31 C32 120.2(4) . . ?
C32 C31 H31 119.9 . . ?
N4 C32 C31 122.2(4) . . ?
N4 C32 C35 115.6(4) . . ?
C31 C32 C35 122.2(4) . . ?
N4 C33 C34 122.7(4) . . ?
N4 C33 C40 115.9(4) . . ?
C34 C33 C40 121.5(4) . . ?
C30 C34 H34 119.8 . . ?
C33 C34 C30 120.4(4) . . ?
C33 C34 H34 119.8 . . ?
C36 C35 C32 123.7(4) . . ?
C36 C35 C39 115.6(4) . . ?
C39 C35 C32 120.8(4) . . ?
C35 C36 H36 120.1 . . ?
C35 C36 C37 119.9(5) . . ?
C37 C36 H36 120.1 . . ?
N5 C37 C36 124.3(5) . . ?
N5 C37 H37 117.9 . . ?
C36 C37 H37 117.9 . . ?
N5 C38 H38 118.2 . . ?
N5 C38 C39 123.7(4) . . ?
C39 C38 H38 118.2 . . ?
C35 C39 H39 119.6 . . ?
C38 C39 C35 120.9(4) . . ?
C38 C39 H39 119.6 . . ?
C41 C40 C33 120.9(4) . . ?
C41 C40 C44 118.5(5) . . ?
C44 C40 C33 120.6(4) . . ?
C40 C41 H41 120.6 . . ?
C40 C41 C42 118.9(5) . . ?
C42 C41 H41 120.6 . . ?
N6 C42 C41 123.2(6) . . ?
N6 C42 H42 118.4 . . ?
C41 C42 H42 118.4 . . ?
N6 C43 H43 118.4 . . ?
N6 C43 C44 123.2(6) . . ?
C44 C43 H43 118.4 . . ?
C40 C44 C43 118.8(6) . . ?
C40 C44 H44 120.6 . . ?
C43 C44 H44 120.6 . . ?
O10 N10 O10 125.6(7) . 4_575 ?
O10 N10 O11 116.0(4) . . ?
O10 N10 O11 116.0(4) 4_575 . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C46 C45 H45A 109.5 . . ?
C46 C45 H45B 109.5 . . ?
C46 C45 H45C 109.5 . . ?
C48 N7 C49 117.4(6) . . ?
C46 N7 C49 111.5(6) . . ?
C46 N7 C48 131.0(8) . . ?
N7 C49 H49A 109.5 . . ?
N7 C49 H49B 109.5 . . ?
N7 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
N7 C48 H48A 109.5 . . ?
N7 C48 H48B 109.5 . . ?
N7 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O8 C46 C45 121.4(6) . . ?
N7 C46 O8 127.0(8) . . ?
N7 C46 C45 111.5(6) . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C50 C9 H9A 109.5 . . ?
C50 C9 H9B 109.5 . . ?
C50 C9 H9C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
N47 C51 H51A 110.0 . . ?
N47 C51 H51B 110.4 . . ?
N47 C51 H51C 108.0 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
N47 C52 H52A 109.5 . . ?
N47 C52 H52B 109.5 . . ?
N47 C52 H52C 109.5 . . ?
C52 N47 C51 115.9(8) . . ?
C50 N47 C51 124.6(8) . . ?
C50 N47 C52 119.5(7) . . ?
C9 C50 O53 113.4(7) . . ?
N47 C50 C9 122.4(7) . . ?
N47 C50 O53 124.2(8) . . ?
C9A C50A O53A 103.5(15) . . ?
N47A C50A C9A 118.6(17) . . ?
N47A C50A O53A 134.2(17) . . ?
C50A C9A H9AA 106.4 . . ?
C50A C9A H9AB 113.2 . . ?
C50A C9A H9AC 108.7 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C50A N47A C51A 118.5(16) . . ?
C50A N47A C52A 120.9(18) . . ?
C51A N47A C52A 120.0(19) . . ?
N47A C51A H51D 109.5 . . ?
N47A C51A H51E 109.5 . . ?
N47A C51A H51F 109.5 . . ?
H51D C51A H51E 109.5 . . ?
H51D C51A H51F 109.5 . . ?
H51E C51A H51F 109.5 . . ?
N47A C52A H52D 109.5 . . ?
N47A C52A H52E 109.5 . . ?
N47A C52A H52F 109.5 . . ?
H52D C52A H52E 109.5 . . ?
H52D C52A H52F 109.5 . . ?
H52E C52A H52F 109.5 . . ?
H9D O9 H9E 109.5 . . ?
N2 Zn2A Cl1 95.57(11) 1_656 . ?
N2 Zn2A N3 109.19(12) 1_656 1_556 ?
N2 Zn2A O1 83.09(12) 1_656 . ?
N2 Zn2A O3A 150.43(13) 1_656 . ?
N2 Zn2A O4A 92.50(11) 1_656 . ?
N3 Zn2A Cl1 94.57(11) 1_556 . ?
N3 Zn2A O1 78.22(11) 1_556 . ?
N3 Zn2A O4A 147.74(12) 1_556 . ?
O1 Zn2A Cl1 171.70(11) . . ?
O1 Zn2A O4A 81.15(11) . . ?
O3A Zn2A Cl1 97.17(12) . . ?
O3A Zn2A N3 96.28(12) . 1_556 ?
O3A Zn2A O1 87.80(12) . . ?
O3A Zn2A O4A 58.23(11) . . ?
O4A Zn2A Cl1 107.12(11) . . ?
C1A O3A Zn2 96.9(3) . . ?
C1A O3A Zn2A 95.9(2) . . ?
C1A O4A Zn2 84.1(3) . . ?
C1A O4A Zn2A 85.5(2) . . ?
O3A C1A C2 119.7(3) . . ?
O4A C1A C2 120.0(4) . . ?
O4A C1A O3A 120.3(3) . . ?
Zn2 O3 H3A 128.3 . . ?
Zn2 O3 H3B 127.2 . . ?
H3A O3 H3B 104.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N5 2.080(4) 1_454 ?
Zn1 N6 2.076(4) 1_554 ?
Zn1 O2 2.150(3) . ?
Zn1 O2 2.150(3) 4_575 ?
Zn1 O5 2.103(3) . ?
Zn1 O6 2.309(3) . ?
Zn2 N2 2.152(5) 1_656 ?
Zn2 N3 2.012(5) 1_556 ?
Zn2 O1 1.920(5) . ?
Zn2 O3A 2.085(5) . ?
Zn2 O4A 2.371(5) . ?
Zn2 O3 2.363(19) . ?
Cl1 Zn2A 2.410(2) . ?
N1 C10 1.341(4) . ?
N1 C11 1.340(4) . ?
N2 C15 1.322(4) . ?
N2 C16 1.327(4) . ?
N2 Zn2A 2.068(3) 1_454 ?
N3 C20 1.336(4) . ?
N3 C21 1.337(4) . ?
N3 Zn2A 2.147(3) 1_554 ?
N4 C32 1.338(5) . ?
N4 C33 1.341(5) . ?
N5 C37 1.320(7) . ?
N5 C38 1.321(6) . ?
N6 C42 1.318(7) . ?
N6 C43 1.341(7) . ?
O1 H1A 0.8502 . ?
O1 H1B 0.8498 . ?
O1 Zn2A 2.338(3) . ?
O2 H2A 0.8508 . ?
O2 H2B 0.8506 . ?
O5 C23 1.250(5) . ?
O6 C23 1.267(5) . ?
C2 C3 1.380(5) . ?
C2 C7 1.366(5) . ?
C2 C1A 1.503(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.390(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.385(4) . ?
C5 C6 1.390(5) . ?
C5 C8 1.491(4) . ?
C6 H6 0.9300 . ?
C6 C7 1.390(5) . ?
C7 H7 0.9300 . ?
C8 C47 1.391(4) . ?
C8 C12 1.388(4) . ?
C47 H47 0.9300 . ?
C47 C10 1.392(4) . ?
C10 C13 1.484(4) . ?
C11 C12 1.384(4) . ?
C11 C18 1.488(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.378(4) . ?
C13 C17 1.378(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.375(5) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C16 C17 1.373(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.377(5) . ?
C18 C22 1.388(4) . ?
C19 H19 0.9300 . ?
C19 C20 1.382(4) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C21 C22 1.386(5) . ?
C22 H22 0.9300 . ?
C23 C24 1.493(6) . ?
C24 C25 1.376(6) . ?
C24 C29 1.379(6) . ?
C25 H25 0.9300 . ?
C25 C26 1.377(7) . ?
C26 H26 0.9300 . ?
C26 C27 1.388(6) . ?
C27 C28 1.385(6) . ?
C27 C30 1.483(6) . ?
C28 H28 0.9300 . ?
C28 C29 1.385(6) . ?
C29 H29 0.9300 . ?
C30 C31 1.394(6) . ?
C30 C34 1.391(6) . ?
C31 H31 0.9300 . ?
C31 C32 1.396(6) . ?
C32 C35 1.474(5) . ?
C33 C34 1.385(6) . ?
C33 C40 1.488(5) . ?
C34 H34 0.9300 . ?
C35 C36 1.364(6) . ?
C35 C39 1.383(6) . ?
C36 H36 0.9300 . ?
C36 C37 1.382(8) . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?
C38 C39 1.363(6) . ?
C39 H39 0.9300 . ?
C40 C41 1.372(7) . ?
C40 C44 1.379(7) . ?
C41 H41 0.9300 . ?
C41 C42 1.397(8) . ?
C42 H42 0.9300 . ?
C43 H43 0.9300 . ?
C43 C44 1.382(8) . ?
C44 H44 0.9300 . ?
N10 O10 1.250(5) 4_575 ?
N10 O10 1.250(5) . ?
N10 O11 1.383(8) . ?
O8 C46 1.236(7) . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C45 C46 1.578(9) . ?
N7 C49 1.608(9) . ?
N7 C48 1.478(8) . ?
N7 C46 1.196(8) . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C9 C50 1.382(13) . ?
C51 H51A 0.9599 . ?
C51 H51B 0.9601 . ?
C51 H51C 0.9600 . ?
C51 N47 1.500(6) . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C52 N47 1.500(6) . ?
N47 C50 1.2292(10) . ?
C50 O53 1.500(6) . ?
C50A C9A 1.427(19) . ?
C50A N47A 1.33(2) . ?
C50A O53A 1.463(16) . ?
C9A H9AA 0.9599 . ?
C9A H9AB 0.9600 . ?
C9A H9AC 0.9599 . ?
N47A C51A 1.494(15) . ?
N47A C52A 1.502(18) . ?
C51A H51D 0.9600 . ?
C51A H51E 0.9600 . ?
C51A H51F 0.9600 . ?
C52A H52D 0.9600 . ?
C52A H52E 0.9600 . ?
C52A H52F 0.9600 . ?
O9 H9D 0.8498 . ?
O9 H9E 0.8504 . ?
Zn2A O3A 2.108(3) . ?
Zn2A O4A 2.341(3) . ?
O3A C1A 1.260(5) . ?
O4A C1A 1.247(5) . ?
O3 H3A 0.8501 . ?
O3 H3B 0.8496 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 N5 C37 C36 180.000(1) 1_656 . . . ?
Zn1 N5 C38 C39 180.000(1) 1_656 . . . ?
Zn1 N6 C42 C41 178.7(5) 1_556 . . . ?
Zn1 N6 C43 C44 178.7(5) 1_556 . . . ?
Zn1 O5 C23 O6 0.000(1) . . . . ?
Zn1 O5 C23 C24 180.000(1) . . . . ?
Zn1 O6 C23 O5 0.000(1) . . . . ?
Zn1 O6 C23 C24 180.000(1) . . . . ?
Zn2 N2 C15 C14 -169.1(4) 1_454 . . . ?
Zn2 N2 C16 C17 169.3(4) 1_454 . . . ?
Zn2 N3 C20 C19 -172.3(3) 1_554 . . . ?
Zn2 N3 C21 C22 176.1(3) 1_554 . . . ?
Zn2 O3A C1A C2 -171.0(3) . . . . ?
Zn2 O3A C1A O4A 9.0(5) . . . . ?
Zn2 O4A C1A C2 172.1(4) . . . . ?
Zn2 O4A C1A O3A -7.9(4) . . . . ?
N1 C10 C13 C14 177.5(4) . . . . ?
N1 C10 C13 C17 -1.5(5) . . . . ?
N1 C11 C12 C8 1.3(6) . . . . ?
N1 C11 C18 C19 -32.7(5) . . . . ?
N1 C11 C18 C22 149.0(3) . . . . ?
N2 C16 C17 C13 0.3(7) . . . . ?
N3 C21 C22 C18 -3.8(6) . . . . ?
N4 C32 C35 C36 180.000(1) . . . . ?
N4 C32 C35 C39 0.000(1) . . . . ?
N4 C33 C34 C30 0.000(1) . . . . ?
N4 C33 C40 C41 -154.3(4) . . . . ?
N4 C33 C40 C44 27.9(4) . . . . ?
N5 C38 C39 C35 0.000(1) . . . . ?
N6 C43 C44 C40 2.5(10) . . . . ?
O5 C23 C24 C25 0.000(1) . . . . ?
O5 C23 C24 C29 180.000(1) . . . . ?
O6 C23 C24 C25 180.000(1) . . . . ?
O6 C23 C24 C29 0.000(1) . . . . ?
C2 C3 C4 C5 0.6(6) . . . . ?
C3 C2 C7 C6 0.8(7) . . . . ?
C3 C2 C1A O3A 7.1(6) . . . . ?
C3 C2 C1A O4A -172.9(4) . . . . ?
C3 C4 C5 C6 0.2(6) . . . . ?
C3 C4 C5 C8 178.3(3) . . . . ?
C4 C5 C6 C7 -0.4(7) . . . . ?
C4 C5 C8 C47 -4.3(5) . . . . ?
C4 C5 C8 C12 177.4(4) . . . . ?
C5 C6 C7 C2 0.0(7) . . . . ?
C5 C8 C47 C10 -177.1(3) . . . . ?
C5 C8 C12 C11 176.0(3) . . . . ?
C6 C5 C8 C47 173.8(4) . . . . ?
C6 C5 C8 C12 -4.5(5) . . . . ?
C7 C2 C3 C4 -1.0(6) . . . . ?
C7 C2 C1A O3A -171.1(4) . . . . ?
C7 C2 C1A O4A 8.9(6) . . . . ?
C8 C5 C6 C7 -178.6(4) . . . . ?
C8 C47 C10 N1 1.1(5) . . . . ?
C8 C47 C10 C13 179.3(3) . . . . ?
C47 C8 C12 C11 -2.4(5) . . . . ?
C47 C10 C13 C14 -0.9(6) . . . . ?
C47 C10 C13 C17 -179.8(4) . . . . ?
C10 N1 C11 C12 1.1(5) . . . . ?
C10 N1 C11 C18 176.7(3) . . . . ?
C10 C13 C14 C15 -179.4(4) . . . . ?
C10 C13 C17 C16 179.8(4) . . . . ?
C11 N1 C10 C47 -2.3(5) . . . . ?
C11 N1 C10 C13 179.4(3) . . . . ?
C11 C18 C19 C20 -175.6(3) . . . . ?
C11 C18 C22 C21 178.9(3) . . . . ?
C12 C8 C47 C10 1.3(5) . . . . ?
C12 C11 C18 C19 142.9(4) . . . . ?
C12 C11 C18 C22 -35.4(5) . . . . ?
C13 C14 C15 N2 -1.2(8) . . . . ?
C14 C13 C17 C16 0.8(6) . . . . ?
C15 N2 C16 C17 -1.8(7) . . . . ?
C16 N2 C15 C14 2.2(7) . . . . ?
C17 C13 C14 C15 -0.4(7) . . . . ?
C18 C11 C12 C8 -174.0(3) . . . . ?
C18 C19 C20 N3 -3.4(6) . . . . ?
C19 C18 C22 C21 0.6(5) . . . . ?
C20 N3 C21 C22 3.3(5) . . . . ?
C21 N3 C20 C19 0.4(5) . . . . ?
C22 C18 C19 C20 2.8(5) . . . . ?
C23 C24 C25 C26 180.000(1) . . . . ?
C23 C24 C29 C28 180.000(1) . . . . ?
C24 C25 C26 C27 0.000(1) . . . . ?
C25 C24 C29 C28 0.000(1) . . . . ?
C25 C26 C27 C28 0.000(1) . . . . ?
C25 C26 C27 C30 180.000(1) . . . . ?
C26 C27 C28 C29 0.000(1) . . . . ?
C26 C27 C30 C31 0.000(1) . . . . ?
C26 C27 C30 C34 180.000(0) . . . . ?
C27 C28 C29 C24 0.000(1) . . . . ?
C27 C30 C31 C32 180.000(0) . . . . ?
C27 C30 C34 C33 180.000(0) . . . . ?
C28 C27 C30 C31 180.000(0) . . . . ?
C28 C27 C30 C34 0.000(1) . . . . ?
C29 C24 C25 C26 0.000(1) . . . . ?
C30 C27 C28 C29 180.000(1) . . . . ?
C30 C31 C32 N4 0.000(1) . . . . ?
C30 C31 C32 C35 180.000(0) . . . . ?
C31 C30 C34 C33 0.0 . . . . ?
C31 C32 C35 C36 0.000(1) . . . . ?
C31 C32 C35 C39 180.000(1) . . . . ?
C32 N4 C33 C34 0.000(1) . . . . ?
C32 N4 C33 C40 180.000(0) . . . . ?
C32 C35 C36 C37 180.000(1) . . . . ?
C32 C35 C39 C38 180.000(1) . . . . ?
C33 N4 C32 C31 0.000(1) . . . . ?
C33 N4 C32 C35 180.000(0) . . . . ?
C33 C40 C41 C42 178.8(5) . . . . ?
C33 C40 C44 C43 178.8(5) . . . . ?
C34 C30 C31 C32 0.0 . . . . ?
C34 C33 C40 C41 25.7(4) . . . . ?
C34 C33 C40 C44 -152.1(4) . . . . ?
C35 C36 C37 N5 0.000(1) . . . . ?
C36 C35 C39 C38 0.000(1) . . . . ?
C37 N5 C38 C39 0.000(1) . . . . ?
C38 N5 C37 C36 0.000(1) . . . . ?
C39 C35 C36 C37 0.000(1) . . . . ?
C40 C33 C34 C30 180.000(0) . . . . ?
C40 C41 C42 N6 2.6(10) . . . . ?
C41 C40 C44 C43 0.9(8) . . . . ?
C42 N6 C43 C44 -3.3(9) . . . . ?
C43 N6 C42 C41 0.7(9) . . . . ?
C44 C40 C41 C42 -3.3(8) . . . . ?
C49 N7 C46 O8 -1.8(11) . . . . ?
C49 N7 C46 C45 177.7(6) . . . . ?
C48 N7 C46 O8 -178.7(8) . . . . ?
C48 N7 C46 C45 0.7(12) . . . . ?
C51 N47 C50 C9 0.00(2) . . . . ?
C51 N47 C50 O53 180.000(12) . . . . ?
C52 N47 C50 C9 180.000(10) . . . . ?
C52 N47 C50 O53 0.00(2) . . . . ?
C9A C50A N47A C51A 6(3) . . . . ?
C9A C50A N47A C52A 177(2) . . . . ?
O53A C50A N47A C51A -148(2) . . . . ?
O53A C50A N47A C52A 23(3) . . . . ?
Zn2A N2 C15 C14 177.4(4) 1_454 . . . ?
Zn2A N2 C16 C17 -177.0(4) 1_454 . . . ?
Zn2A N3 C20 C19 176.4(3) 1_554 . . . ?
Zn2A N3 C21 C22 -172.3(3) 1_554 . . . ?
Zn2A O3A C1A C2 177.0(3) . . . . ?
Zn2A O3A C1A O4A -3.0(4) . . . . ?
Zn2A O4A C1A C2 -177.3(4) . . . . ?
Zn2A O4A C1A O3A 2.7(4) . . . . ?
C1A C2 C3 C4 -179.2(4) . . . . ?
C1A C2 C7 C6 179.0(4) . . . . ?
